Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203097

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1203097
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 5
  • Element list: ['Li', 'H', 'S', 'N', 'O']
  • Chemical System: H-Li-N-O-S
  • Density: 1.9350010333799217
  • Atomic Density: 0.10203786735301554
  • Unit Cell Volume: 940.8271898497583
  • Molar Volume: 5.901868508448424
  • Full Formula: Li8 H32 S8 N8 O40
  • Reduced Formula: LiH4SNO5
  • Formula Anonymous: ABCD4E5
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -557.1923341300001
  • Final energy per atom: -5.804086813854167
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.